CID 3061449

79221-43-5

Structural Information

Molecular Formula
C21H24N6O2S
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=S)NC4=CC=CC=C4)N)OC
InChI
InChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25)
InChIKey
GMHALCSWFDUNRX-UHFFFAOYSA-N
Compound name
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

424.16815 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17543 200.0
[M+Na]+ 447.15737 206.1
[M-H]- 423.16087 204.1
[M+NH4]+ 442.20197 204.9
[M+K]+ 463.13131 198.8
[M+H-H2O]+ 407.16541 188.4
[M+HCOO]- 469.16635 209.4
[M+CH3COO]- 483.18200 206.4
[M+Na-2H]- 445.14282 201.5
[M]+ 424.16760 198.7
[M]- 424.16870 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe